[QE-users] two U values for the same element in a system

LEUNG Clarence liangxy123 at hotmail.com
Wed Sep 23 03:49:19 CEST 2020


Dear QE users,

Recently, I want to study the electronic properties of Prussian blue, NaFe[Fe(CN)6].
It is noted that there are two kind of Fe atom (Fe1 high spin state and Fe2 low spin state).
How can I set two different U value for Fe1 and Fe2?
Many thanks.

Best regards,
LIANG Xiongyi
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